[1]张文林,钱浩智,陈瑶,等.N-(4-磺酸丁基)吡啶硫酸氢盐离子液体的结构分析[J].河北工业大学学报,2016,(04):45-52.[doi:10.14081/j.cnki.hgdxb.2016.04.008]
 ZHANG Wenlin,QIAN Haozhi,CHEN Yao,et al.Theoretical study of N-(4-sulfonic acid butyl) pyridine bisulfate ionic liquids[J].Journal of Hebei University of Technology,2016,(04):45-52.[doi:10.14081/j.cnki.hgdxb.2016.04.008]
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N-(4-磺酸丁基)吡啶硫酸氢盐离子液体的结构分析()
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《河北工业大学学报》[ISSN:1007-2373/CN:13-1208/T]

卷:
期数:
2016年04期
页码:
45-52
栏目:
出版日期:
2016-07-31

文章信息/Info

Title:
Theoretical study of N-(4-sulfonic acid butyl) pyridine bisulfate ionic liquids
作者:
张文林钱浩智陈瑶李俊飞李春利
(河北工业大学 化工学院, 天津 300130)
Author(s):
ZHANG Wenlin QIAN Haozhi CHEN Yao LI Junfei LI Chunli
(School of Chemical Engineering, Hebei University of Technology, Tianjin 300130, China)
关键词:
离子液体结构分析密度泛函氢键算法
Keywords:
ionic liquids structural analysis DFT hydrogen bond algorithm
分类号:
TE667
DOI:
10.14081/j.cnki.hgdxb.2016.04.008
文献标志码:
A
摘要:
采用密度泛函理论(DFT),在基组6-31+G*的作用下,对N-(4-磺酸丁基)吡啶硫酸氢盐离子液体的两性化合物[C4SO3Py]±、阳离子[C4SO3HPy]+、离子液体[C4SO3HPy]HSO4进行了结构优化、频率分析及能量计算,并进行了相互作用能计算和电荷分析。研究发现:在两性离子、阳离子、离子液体的稳定构型中,分子间和分子内单一或同时存在着氢键。离子液体结构最稳定时,阴阳离子在功能基团附近相互作用形成氢键,HSO3-中的氢与HSO4-中的氧结合,最后以两性离子与H2SO4相互作用的形式存在。电荷分析显示离子液体中阴阳离子功能基团上的氢具酸性,吡啶环中的氢原子也显一定酸性。
Abstract:
The precursor compound [C4SO3Py]? cation [C4SO3HPy]+ and the ion pairs of SO3H functionalized acidic ionic liquids [C4SO3HPy]HSO4 were studied systematically by the Density Functional Theory (DFT) at 6-31+G* level. The structure optimization, frequency analysis and energy calculation were obtained, then interaction energy was calculated and atomic charge was analyzed. The results indicated that the intramolecular hydrogen bonds and intermolecular hydrogen bonds single existed or co-existed in the stable structure of the zwitterion, cation and ionic liquid. The strongest interaction in the ionic liquid was found between the anion and the functional group. When the strong intramolecular hydrogen bonds were formed, the hydrogen of HSO3- was prone to combined with oxygen atom of HSO4-. The final existing form was the interaction between zwitterion and H2SO4. Charge analysis showed that the hydrogen in anion and cation functioned groups were acidic, besides, the hydrogen in the pyridine ring also show a certain acidic charge

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备注/Memo

备注/Memo:
作者简介:张文林(1968-) ,男(汉族),博士,教授。
河北省高等学校科学技术研究项目基金(No. ZD2015118)资助7c1
更新日期/Last Update: 2016-10-28